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  1. Third-Parties
  2. MatprojStructure
  3. mp-733590

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-733590
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Tl', 'Cu', 'H', 'C', 'O']
  • Chemical System: C-Cu-H-O-Tl
  • Density: 5.2299333009608695
  • Atomic Density: 0.0730443292925183
  • Unit Cell Volume: 657.1352008418877
  • Molar Volume: 8.244501412126498
  • Full Formula: Tl6 Cu6 H6 C6 O24
  • Reduced Formula: TlCuHCO4
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -297.97284097
  • Final energy per atom: -6.207767520208333
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.